2-N-(4-methylphenyl)-6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine

C17H21N9OS — CID 41061345

IUPAC2-N-(4-methylphenyl)-6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CSc3nnnn3C[C@@H]3CCCO3)n2)cc1
InChIInChI=1S/C17H21N9OS/c1-11-4-6-12(7-5-11)19-16-21-14(20-15(18)22-16)10-28-17-23-24-25-26(17)9-13-3-2-8-27-13/h4-7,13H,2-3,8-10H2,1H3,(H3,18,19,20,21,22)/t13-/m0/s1
InChIKeyCBNMIRQZJOCWMV-ZDUSSCGKSA-N
MW399.48 g/mol
LogP1.96
Rot. Bonds7

About 2-N-(4-methylphenyl)-6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine

2-N-(4-methylphenyl)-6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 41061345) has the molecular formula C17H21N9OS and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-N-(4-methylphenyl)-6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-methylphenyl)-6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID41061345
Molecular FormulaC17H21N9OS
Molecular Weight399.48 g/mol
Exact Mass399.16
IUPAC Name2-N-(4-methylphenyl)-6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CSc3nnnn3C[C@@H]3CCCO3)n2)cc1
InChIInChI=1S/C17H21N9OS/c1-11-4-6-12(7-5-11)19-16-21-14(20-15(18)22-16)10-28-17-23-24-25-26(17)9-13-3-2-8-27-13/h4-7,13H,2-3,8-10H2,1H3,(H3,18,19,20,21,22)/t13-/m0/s1
InChIKeyCBNMIRQZJOCWMV-ZDUSSCGKSA-N
XLogP1.96
TPSA129.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 40968178
6-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 24523086
2-N-(2-methoxyphenyl)-6-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 41024203
6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 7631440
6-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 7633368
2-(2,4-dimethylphenyl)-4-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3-oxazole
CID 30777865
6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 9381525
5-chloro-2-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]pyridine
CID 75498623
2-N-(4-fluorophenyl)-6-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 40988594
5-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 74627392
2-N-(4-chlorophenyl)-6-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 24572558
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
CID 9454071

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methylphenyl)-6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-methylphenyl)-6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 41061345) is 2-N-(4-methylphenyl)-6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-methylphenyl)-6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-methylphenyl)-6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(N)nc(CSc3nnnn3C[C@@H]3CCCO3)n2)cc1.
What is the InChIKey of 2-N-(4-methylphenyl)-6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is CBNMIRQZJOCWMV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N9OS/c1-11-4-6-12(7-5-11)19-16-21-14(20-15(18)22-16)10-28-17-23-24-25-26(17)9-13-3-2-8-27-13/h4-7,13H,2-3,8-10H2,1H3,(H3,18,19,20,21,22)/t13-/m0/s1.
What are the key properties of 2-N-(4-methylphenyl)-6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N-(4-methylphenyl)-6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 399.48 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methylphenyl)-6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 41061345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).